Summary

IMPPAT Phytochemical identifier: IMPHY000565

Phytochemical name: Hippadine

Synonymous chemical names:
hippadine

External chemical identifiers:
CID:100605, ChEMBL:CHEMBL1922244, FDASRS:W7QA2A93TK

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Chemical structure information

SMILES:
O=c1c2cc3OCOc3cc2c2c3n1ccc3ccc2

InChI:
InChI=1S/C16H9NO3/c18-16-12-7-14-13(19-8-20-14)6-11(12)10-3-1-2-9-4-5-17(16)15(9)10/h1-7H,8H2

InChIKey:
DONUVZIVKLIMJU-UHFFFAOYSA-N

DeepSMILES:
O=ccccOCOc5cc9ccn%13ccc5ccc9

Functional groups:
c1cOCO1, c=O, cn(c)c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c2cc3c(cc2c2cccc4ccn1c42)OCO3

Scaffold Graph/Node level:
OC1C2CC3OCOC3CC2C2CCCC3CCN1C32

Scaffold Graph level:
CC1C2CC3CCCC3CC2C2CCCC3CCC1C32

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Quinolines and derivatives

ClassyFire Subclass: Benzoquinolines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids

NP-Likeness score: 0.147

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Chemical structure download